4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 674737
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(CC(C)C)cc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(=O)N(CC1)C)C
• InChI: InChI=1S/C17H26N2O/c1-14(2)12-15-4-6-16(7-5-15)13-19-9-8-17(20)18(3)10-11-19/h4-7,14H,8-13H2,1-3H3
• InChIKey: UZSXCDRZQATGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(4-isobutylbenzyl)-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19723934
• LogD (pH = 7.4): 1.5235881
• Log P: 2.788101
• 摩尔折射率: 83.8231 cm^3
• 极化性: 32.52693 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -1.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3